3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

C21H22BrN3O4 — CID 3938367

IUPAC3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OC(C)CC
InChIInChI=1S/C21H22BrN3O4/c1-4-13(3)29-19-16(22)10-14(11-18(19)28-5-2)12-23-25-20(26)15-8-6-7-9-17(15)24-21(25)27/h6-13H,4-5H2,1-3H3,(H,24,27)
InChIKeyONHBTUVXGLRSEB-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.91
Rot. Bonds7

About 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3938367) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3938367
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OC(C)CC
InChIInChI=1S/C21H22BrN3O4/c1-4-13(3)29-19-16(22)10-14(11-18(19)28-5-2)12-23-25-20(26)15-8-6-7-9-17(15)24-21(25)27/h6-13H,4-5H2,1-3H3,(H,24,27)
InChIKeyONHBTUVXGLRSEB-UHFFFAOYSA-N
XLogP3.91
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126362378
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126368333
3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126357420
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126346962
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282476
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126363566
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126324587
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126355770

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 3938367) is 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OC(C)CC.
What is the InChIKey of 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is ONHBTUVXGLRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-4-13(3)29-19-16(22)10-14(11-18(19)28-5-2)12-23-25-20(26)15-8-6-7-9-17(15)24-21(25)27/h6-13H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 460.33 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3938367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).